3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide

C66H65N21O8S3 — CID 158035620

IUPAC3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)N(C)c1ccc(Nc2nc(Nc3cccc(S(C)(=O)=O)c3)c3cc[nH]c3n2)cc1.CC(=O)N1CCN(c2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)c4cc[nH]c4n3)cc2)CC1.CS(=O)(=O)c1cccc(Nc2nc(Nc3ccc4cn[nH]c4c3)nc3[nH]ccc23)c1
InChIInChI=1S/C24H26N8O3S.C22H22N6O3S.C20H17N7O2S/c1-16(33)31-11-13-32(14-12-31)19-7-5-17(6-8-19)28-24-29-22-21(9-10-26-22)23(30-24)27-18-3-2-4-20(15-18)36(25,34)35;1-14(29)28(2)17-9-7-15(8-10-17)25-22-26-20-19(11-12-23-20)21(27-22)24-16-5-4-6-18(13-16)32(3,30)31;1-30(28,29)15-4-2-3-13(9-15)23-19-16-7-8-21-18(16)25-20(26-19)24-14-6-5-12-11-22-27-17(12)10-14/h2-10,15H,11-14H2,1H3,(H2,25,34,35)(H3,26,27,28,29,30);4-13H,1-3H3,(H3,23,24,25,26,27);2-11H,1H3,(H,22,27)(H3,21,23,24,25,26)
InChIKeyFHSCDVATGNNQPU-UHFFFAOYSA-N
MW1376.59 g/mol
LogP10.32
Rot. Bonds17

About 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide

3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 158035620) has the molecular formula C66H65N21O8S3 and a molecular weight of 1376.59 g/mol. Its IUPAC name is 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID158035620
Molecular FormulaC66H65N21O8S3
Molecular Weight1376.59 g/mol
Exact Mass1375.45
IUPAC Name3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)N(C)c1ccc(Nc2nc(Nc3cccc(S(C)(=O)=O)c3)c3cc[nH]c3n2)cc1.CC(=O)N1CCN(c2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)c4cc[nH]c4n3)cc2)CC1.CS(=O)(=O)c1cccc(Nc2nc(Nc3ccc4cn[nH]c4c3)nc3[nH]ccc23)c1
InChIInChI=1S/C24H26N8O3S.C22H22N6O3S.C20H17N7O2S/c1-16(33)31-11-13-32(14-12-31)19-7-5-17(6-8-19)28-24-29-22-21(9-10-26-22)23(30-24)27-18-3-2-4-20(15-18)36(25,34)35;1-14(29)28(2)17-9-7-15(8-10-17)25-22-26-20-19(11-12-23-20)21(27-22)24-16-5-4-6-18(13-16)32(3,30)31;1-30(28,29)15-4-2-3-13(9-15)23-19-16-7-8-21-18(16)25-20(26-19)24-14-6-5-12-11-22-27-17(12)10-14/h2-10,15H,11-14H2,1H3,(H2,25,34,35)(H3,26,27,28,29,30);4-13H,1-3H3,(H3,23,24,25,26,27);2-11H,1H3,(H,22,27)(H3,21,23,24,25,26)
InChIKeyFHSCDVATGNNQPU-UHFFFAOYSA-N
XLogP10.32
TPSA397.87 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001376.59
LogP ≤ 510.32
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide with MolForge

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Related Compounds

1-[4-[4-[[4-[(1-Methylindazol-6-yl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 57585785
1-(4-(4-(4-(3-methyl-1H-indazol-6-ylamino)-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 68579322
1-(4-(4-(4-(1H-indazol-6-ylamino)-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 68579494
N-(4-(4-(1H-indazol-6-ylamino)-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)phenyl)-N-methylacetamide
CID 68579664
1-(4-(4-(4-(1H-indazol-6-ylamino)-5-methyl-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 68580170
1-(4-(4-(4-(1H-indazol-4-ylamino)-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 68580192
5-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N,2-dimethylbenzenesulfonamide;N-tert-butyl-5-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;methane
CID 157408427
3-amino-N-(1H-indazol-3-yl)-6-(4-methylsulfonylphenyl)pyrazine-2-carboxamide;3-amino-N-(1H-indol-5-yl)-6-pyridin-3-ylpyrazine-2-carboxamide;3-amino-N-(1H-indol-6-yl)-6-pyridin-3-ylpyrazine-2-carboxamide;3-amino-N-(1H-indol-7-yl)-6-pyridin-3-ylpyrazine-2-carboxamide;3-amino-6-pyridin-3-yl-N-([1,2,4]triazolo[1,5-a]pyridin-8-yl)pyrazine-2-carboxamide
CID 157441785
4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-(4-methylsulfanylphenyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-methylsulfanylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-6-yl)-2-N-(4-methylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 157588737
N-[5-[3-[7-(2,4-difluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[7-(5-fluoro-3-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]benzenesulfonamide
CID 157644640
4-aminobenzamide;2-chloro-N-(1H-indazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;4-[[4-(1H-indazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 157846185
2-N-tert-butyl-4-N-[3-(2,2-dimethylpropylsulfonyl)-4-methylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-ethylsulfonyl-4-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(7-fluoro-1H-indol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;methane
CID 157968824

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide (CID 158035620) is 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)N(C)c1ccc(Nc2nc(Nc3cccc(S(C)(=O)=O)c3)c3cc[nH]c3n2)cc1.CC(=O)N1CCN(c2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)c4cc[nH]c4n3)cc2)CC1.CS(=O)(=O)c1cccc(Nc2nc(Nc3ccc4cn[nH]c4c3)nc3[nH]ccc23)c1.
What is the InChIKey of 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is FHSCDVATGNNQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3S.C22H22N6O3S.C20H17N7O2S/c1-16(33)31-11-13-32(14-12-31)19-7-5-17(6-8-19)28-24-29-22-21(9-10-26-22)23(30-24)27-18-3-2-4-20(15-18)36(25,34)35;1-14(29)28(2)17-9-7-15(8-10-17)25-22-26-20-19(11-12-23-20)21(27-22)24-16-5-4-6-18(13-16)32(3,30)31;1-30(28,29)15-4-2-3-13(9-15)23-19-16-7-8-21-18(16)25-20(26-19)24-14-6-5-12-11-22-27-17(12)10-14/h2-10,15H,11-14H2,1H3,(H2,25,34,35)(H3,26,27,28,29,30);4-13H,1-3H3,(H3,23,24,25,26,27);2-11H,1H3,(H,22,27)(H3,21,23,24,25,26).
What are the key properties of 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide?
3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 1376.59 g/mol, XLogP of 10.32, 17 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide;2-N-(1H-indazol-6-yl)-4-N-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;N-methyl-N-[4-[[4-(3-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 158035620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).